Browsing Faculty of Engineering by Subject "DFT"
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Catalytic dehydrogenation of the liquid organic hydrogen carrier octahydroindole on Pt (111) surface: ab initio insights from density functional theory calculations
(Elsevier, 2019)Ab initio calculations based on dispersion-corrected density functional theory were used to gain insight into the adsorption properties of reactants and products involved in the catalytic dehydrogenation of octahydroindole ... -
Experimental, DFT and kinetic study of 1-octene metathesis with Hoveyda-Grubbs second generation precatalyst
(Elsevier, 2012)In this study we report the catalytic performance, reaction engineering kinetics and elucidation of the reaction mechanism using density functional theory (DFT) for the metathesis reaction of 1-octene in the presence of ... -
Metastability of the boron-vacancy complex in silicon: insights from hybrid functional calculations
(De Gruyter, 2018)Using four distinct configurations of the boron-vacancy (BV) complex in silicon, we investigate the experimentally observed defect metastability of the BV complex in silicon using the HSE06 hybrid functional within the ...